bis(phenylmethyl) 2-[(6-azanyl-5-nitro-pyrimidin-4-yl)amino]butanedioate

Systemtic Name: bis(phenylmethyl) 2-[(6-azanyl-5-nitro-pyrimidin-4-yl)amino]butanedioate Openeye Name: dibenzyl 2-[(6-amino-5-nitro-pyrimidin-4-yl)amino]butanedioate CAS Name: 2-[(6-amino-5-nitro-4-pyrimidinyl)amino]butanedioic acid bis(phenylmethyl) ester IUPAC Name: dibenzyl 2-[(6-amino-5-nitropyrimidin-4-yl)amino]butanedioate Traditional Name: 2-[(6-amino-5-nitro-pyrimidin-4-yl)amino]succinic acid dibenzyl ester Formula: C22H21N5O6 MolecularWeight: 451.43204

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)COC(=O)CC(C(=O)OCC2=CC=CC=C2)NC3=NC=NC(=C3[N+](=O)[O-])N

Isomeric SMILES

C1=CC=C(C=C1)COC(=O)CC(C(=O)OCC2=CC=CC=C2)NC3=NC=NC(=C3[N+](=O)[O-])N

InChI

InChI=1S/C22H21N5O6/c23-20-19(27(30)31)21(25-14-24-20)26-17(22(29)33-13-16-9-5-2-6-10-16)11-18(28)32-12-15-7-3-1-4-8-15/h1-10,14,17H,11-13H2,(H3,23,24,25,26)